2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone

C9H14ClNO — CID 58781986

IUPAC2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
SMILESC[C@H]1CC=C(C(=O)CCl)CN1C
InChIInChI=1S/C9H14ClNO/c1-7-3-4-8(6-11(7)2)9(12)5-10/h4,7H,3,5-6H2,1-2H3/t7-/m0/s1
InChIKeyNDYDKXGFWMIZDP-ZETCQYMHSA-N
MW187.67 g/mol
LogP1.44
Rot. Bonds2

About 2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone

2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone (PubChem CID 58781986) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is 2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
PubChem CID58781986
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
SMILESC[C@H]1CC=C(C(=O)CCl)CN1C
InChIInChI=1S/C9H14ClNO/c1-7-3-4-8(6-11(7)2)9(12)5-10/h4,7H,3,5-6H2,1-2H3/t7-/m0/s1
InChIKeyNDYDKXGFWMIZDP-ZETCQYMHSA-N
XLogP1.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The IUPAC name of 2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone (CID 58781986) is 2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone is C[C@H]1CC=C(C(=O)CCl)CN1C.
What is the InChIKey of 2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The InChIKey is NDYDKXGFWMIZDP-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14ClNO/c1-7-3-4-8(6-11(7)2)9(12)5-10/h4,7H,3,5-6H2,1-2H3/t7-/m0/s1.
What are the key properties of 2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone has a molecular weight of 187.67 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone is sourced from PubChem (CID 58781986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).